Alternatived Products of [ 1268693-24-8 ]
Product Details of [ 1268693-24-8 ]
CAS No. : 1268693-24-8
MDL No. : MFCD30748199
Formula :
C25 H23 OP
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
370.42
Pubchem ID : -
Synonyms :
Calculated chemistry of [ 1268693-24-8 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
20
Fraction Csp3 :
0.2
Num. rotatable bonds :
2
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
119.2
TPSA :
22.82 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-3.98 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.84
Log Po/w (XLOGP3) :
6.45
Log Po/w (WLOGP) :
6.92
Log Po/w (MLOGP) :
5.36
Log Po/w (SILICOS-IT) :
7.59
Consensus Log Po/w :
6.03
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.62
Solubility :
0.0000896 mg/ml ; 0.000000242 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.72
Solubility :
0.00007 mg/ml ; 0.000000189 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-9.54
Solubility :
0.000000106 mg/ml ; 0.0000000003 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.78
Safety of [ 1268693-24-8 ]
Application In Synthesis of [ 1268693-24-8 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 1268693-24-8 ]
1
[ 1268693-28-2 ]
[ 1268693-24-8 ]
Yield Reaction Conditions Operation in experiment
80%
With titanium(IV) isopropylate In tetrahydrofuran for 24h; Reflux; Inert atmosphere;
Reference:
[1]Tang, Wenjun; Keshipeddy, Santosh; Zhang, Yongda; Wei, Xudong; Savoie, Jolaine; Patel, Nitinchandra D.; Yee, Nathan K.; Senanayake, Chris H.
[Organic Letters, 2011, vol. 13, # 6, p. 1366 - 1369]